Adsorption of rare gases on the C<sub>20</sub>nanocage: a theoretical investigation

Rahimi, Rezvan; Kamalinahad, Saeedeh; Solimannejad, Mohammad

doi:10.1088/2053-1591/aab0e3

Cited by 13 publications

(11 citation statements)

References 31 publications

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“…[5] Therefore, the interactions between noble gases and Fullerene-like systems have become of great interest in theoretical and experimental investigations. [6][7][8][9][10][11][12][13][14][15] The binding of rare gas elements with cationic, neutral metals and anionic closed-shell coinage metals has been extensively studied through these years. [16][17][18][19] The incompletely filled (n-1) d subshell of transition metals makes their interactions more fascinating for theoretical and experimental studies.…”

Section: Introductionmentioning

confidence: 99%

“…[10,20,[28][29][30][31] It was found from these studies that, the performance of vdW-corrected DFT methods depends strongly not only on the specific treatment, but also, on the noble-gas atom size, reaching accurate descriptions of noblegas atoms heavier than neon. [31] Although the binding of rare gas elements to pristine and functionalized carbon nanotubes, graphene-and Fullerene-like systems has been extensively studied through these years, [6][7][8][9][10][11][12][13][14][15][20][21][22][23][24][25][26][27] there is no study which focuses on the interactions of inorganic semiconductor nanotubes with RGs, and therefore, it would be useful to study the adsorption of RGs on pristine or doped inorganic nanostructures. Boron Nitride (BN) inorganic nanotubes are one of the most interesting semiconductor materials which exhibit outstanding mechanical and chemical properties.…”

Section: Introductionmentioning

confidence: 99%

“…These compounds have been found to be useable in the study of the structure and reactivity of fullerenes by means of the nuclear magnetic resonance of the noble gas atom . Therefore, the interactions between noble gases and Fullerene‐like systems have become of great interest in theoretical and experimental investigations . The binding of rare gas elements with cationic, neutral metals and anionic closed‐shell coinage metals has been extensively studied through these years .…”

Section: Introductionmentioning

confidence: 99%

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DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

2018

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In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (Eads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The Eads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

2018

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“…Authors suggested that C 20 FLN shows excellent potential to be used as nanosensors for gas detection [59]. Similar work was performed by Rahimi et al [60], where pristine and Scdoped C 20 FLN were investigated through DFT as a rare gas sensor. Results showed that the adsorption of rare gas molecules by C 20 significantly changed its electronic nature, especially for Sc-doped C 20 .…”

Section: Chemical-properties Sensorsmentioning

confidence: 59%

Carbon Nanostructure-based Sensors: A Brief Review on Recent Advances

Bezzon

Montanheiro

Menezes

et al. 2019

Advances in Materials Science and Engineering

122

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A brief review reporting the recent advances on the carbon nanostructured materials-based sensors covering recently published works is presented. Several works dealing with experimental and theoretical data are reviewed and discussed. The main results for carbon nanotubes, nanodiamonds, fullerene, graphene, and hybrid carbon-nanostructured devices that show sensing properties in different fields were considered for the discussions. The goal of this paper was to highlight sensor mechanisms, and the best results reached up to now are creating bases for further applications.

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“…Also, R. S. Swathi et.al have studied the encapsulation of the NG atoms including He, Ne, Ar, Kr, and Xe into CNT. The external surface of pristine C 20 and Sc‐doped (ScC 19 ) nanocages have also been recruited by M. Solimannejad et.al to study the adsorption of the NGs. Pristine silicon nanotube as an absorber was used to study the adsorption of NGs and binary mixtures of them by M. Monajjemi et.al.…”

Section: Introductionmentioning

confidence: 99%

Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study

2019

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The periodic boundary condition density functional theory framework was recruited in order to study the reactivity and electronic sensitivity of aluminium nitride (AlN) and silicon carbide (SiC) nanotubes as well as the gallium-doped aluminium nitride (AlN(Ga)) and germanium-doped silicon carbide (SiC(Ge)) nanotubes toward noble gases (NGs). In this respect, the adsorption possibility of the He, Ne, Ar, and Kr NGs onto the exterior surface of AlN, SiC, AlN(Ga) and SiC(Ge) nanotubes in the form of single-walled armchair (5,5) was comprehensively and comparatively investigated. All possible configurations were considered and optimized at B3LYP/6-311G (d) level of theory for each unit cells. Moreover, the single point energy calculations were applied on the completed nanotube/gas systems using different functionals including B3LYP, WB97X-3D, M062X, and CAMÀ B3LYP in combination with 6-311G (d) and DEF2-TZVP basis sets. It was found that, there are tiny differences between any possible configurations of gas and nanotube systems, and therefore, the most stable configuration of each system was chosen for further analyses such as density of state, natural bond orbital, and quantum theory of atoms in molecules in order to better understand the intermolecular interaction between NGs and nanotubes. The obtained results indicate that, the Ga-doped and Ge-doped nanotubes are more profound in the sensing of NGs compared to the pristine nanotubes.[a] Dr.

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Adsorption of rare gases on the C₂₀nanocage: a theoretical investigation

Cited by 13 publications

References 31 publications

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

Carbon Nanostructure-based Sensors: A Brief Review on Recent Advances

Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study

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Adsorption of rare gases on the C20nanocage: a theoretical investigation

Cited by 13 publications

References 31 publications

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

Carbon Nanostructure-based Sensors: A Brief Review on Recent Advances

Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study

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Adsorption of rare gases on the C₂₀nanocage: a theoretical investigation